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-f https://download.pytorch.org/whl/cpu/torch_stable.html |
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-f https://data.pyg.org/whl/torch-1.12.1+cpu.html |
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# pip==20.2.4 |
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torch==1.12.1 |
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torch-scatter |
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torch-spline-conv |
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torch-sparse |
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torch-geometric |
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torchvision==0.13.1 |
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torchaudio==0.12.1 |
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pymatgen |
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ipykernel |
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httpcore==0.15 |
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gt4sd>=1.1.6 |
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molgx>=0.22.0a1 |
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molecule_generation |
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nglview |
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diffusers==0.6.0 |
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PyTDC==0.3.7 |
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accelerate==0.13.2 |
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gradio==3.12.0 |
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markdown-it-py>=2.1.0 |
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mols2grid==1.1.1 |
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numpy==1.23.5 |
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pandas>=1.0.0,<2.0.0 |
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pydantic<2.0.0 |
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terminator @ git+https://github.com/IBM/regression-transformer@gt4sd |
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guacamol_baselines @ git+https://github.com/GT4SD/guacamol_baselines.git@v0.0.2 |
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moses @ git+https://github.com/GT4SD/moses.git@v0.1.0 |
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paccmann_chemistry @ git+https://github.com/PaccMann/paccmann_chemistry@0.0.4 |
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paccmann_generator @ git+https://github.com/PaccMann/paccmann_generator@0.0.2 |
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paccmann_gp @ git+https://github.com/PaccMann/paccmann_gp@0.1.1 |
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paccmann_omics @ git+https://github.com/PaccMann/paccmann_omics@0.0.1.1 |
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paccmann_predictor @ git+https://github.com/PaccMann/paccmann_predictor@sarscov2 |
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reinvent_models @ git+https://github.com/GT4SD/reinvent_models@v0.0.1 |
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h11==0.13.0 |